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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CH2COOH (Propanoic Acid)
1A' CS
1910171554
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) INChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5728 |
0.0000 |
|
0.5627 |
0.1069 |
0.0000 |
| C2 |
-0.6042 |
-0.8169 |
0.0000 |
|
-0.6897 |
-0.7461 |
0.0000 |
| C3 |
0.4484 |
-1.9208 |
0.0000 |
|
-1.9708 |
0.0819 |
0.0000 |
| O4 |
-0.9685 |
1.5365 |
0.0000 |
|
1.6903 |
-0.6646 |
0.0000 |
| O5 |
1.1915 |
0.8371 |
0.0000 |
|
0.6000 |
1.3268 |
0.0000 |
| H6 |
-1.2783 |
-0.8860 |
0.8812 |
|
-0.6318 |
-1.4212 |
0.8812 |
| H7 |
-1.2783 |
-0.8860 |
-0.8812 |
|
-0.6318 |
-1.4212 |
-0.8812 |
| H8 |
-0.0295 |
-2.9198 |
0.0000 |
|
-2.8630 |
-0.5741 |
0.0000 |
| H9 |
1.1025 |
-1.8461 |
-0.8906 |
|
-2.0195 |
0.7385 |
-0.8906 |
| H10 |
1.1025 |
-1.8461 |
0.8906 |
|
-2.0195 |
0.7385 |
0.8906 |
| H11 |
-0.4677 |
2.3847 |
0.0000 |
|
2.4300 |
-0.0143 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5153 |
2.5336 |
1.3663 |
1.2204 |
2.1304 |
2.1304 |
3.4927 |
2.8035 |
2.8035 |
1.8712 |
| C2 |
1.5153 |
|
1.5253 |
2.3814 |
2.4413 |
1.1116 |
1.1116 |
2.1801 |
2.1830 |
2.1830 |
3.2044 |
| C3 |
2.5336 |
1.5253 |
| 3.7364 |
2.8563 |
2.1974 |
2.1974 |
1.1074 |
1.1075 |
1.1075 |
4.4018 |
| O4 |
1.3663 |
2.3814 |
3.7364 |
| 2.2704 |
2.5964 |
2.5964 |
4.5542 |
4.0650 |
4.0650 |
0.9850 |
| O5 |
1.2204 |
2.4413 |
2.8563 |
2.2704 |
| 3.1377 |
3.1377 |
3.9504 |
2.8285 |
2.8285 |
2.2688 |
| H6 |
2.1304 |
1.1116 |
2.1974 |
2.5964 |
3.1377 |
| 1.7624 |
2.5440 |
3.1191 |
2.5671 |
3.4830 |
| H7 |
2.1304 |
1.1116 |
2.1974 |
2.5964 |
3.1377 |
1.7624 |
| 2.5440 |
2.5671 |
3.1191 |
3.4830 |
| H8 |
3.4927 |
2.1801 |
1.1074 |
4.5542 |
3.9504 |
2.5440 |
2.5440 |
| 1.7966 |
1.7966 |
5.3225 |
| H9 |
2.8035 |
2.1830 |
1.1075 |
4.0650 |
2.8285 |
3.1191 |
2.5671 |
1.7966 |
| 1.7811 |
4.5998 |
| H10 |
2.8035 |
2.1830 |
1.1075 |
4.0650 |
2.8285 |
2.5671 |
3.1191 |
1.7966 |
1.7811 |
| 4.5998 |
| H11 |
1.8712 |
3.2044 |
4.4018 |
0.9850 |
2.2688 |
3.4830 |
3.4830 |
5.3225 |
4.5998 |
4.5998 |
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Maximum atom distance is 5.3225Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.866 |
|
C2 |
C1 |
O4 |
111.359 |
|
C2 |
C1 |
O5 |
126.007 |
|
O4 |
C1 |
O5 |
122.635 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
107.390 |
|
C1 |
C2 |
H7 |
107.390 |
|
C1 |
O4 |
H11 |
104.297 |
|
C2 |
C3 |
H8 |
110.800 |
|
C2 |
C3 |
H9 |
111.023 |
|
C2 |
C3 |
H10 |
111.023 |
|
C3 |
C2 |
H6 |
111.925 |
|
C3 |
C2 |
H7 |
111.925 |
|
H6 |
C2 |
H7 |
104.882 |
|
H8 |
C3 |
H9 |
108.407 |
|
H8 |
C3 |
H10 |
108.407 |
|
H9 |
C3 |
H10 |
107.046 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.